trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid

C39H43F6N3O7S — CID 87273605

About trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 87273605) has the molecular formula C39H43F6N3O7S and a molecular weight of 811.84 g/mol. Its IUPAC name is trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid
• PubChem CID: 87273605
• Molecular Formula: C39H43F6N3O7S
• Molecular Weight: 811.84 g/mol
• Exact Mass: 811.27
• IUPAC Name: trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid
• SMILES: CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2O[C@@H]2CC[C@](C)(C(=O)O)C2)CC1
• InChI: InChI=1S/C39H43F6N3O7S/c1-3-8-29-37(55-25-21-30(56-23-25)39(43,44)45,13-7-18-48(29)32(49)31-27(38(40,41)42)10-6-17-46-31)33(50)47-19-15-36(53,16-20-47)26-9-4-5-11-28(26)54-24-12-14-35(2,22-24)34(51)52/h4-6,9-11,17,21,23-24,29,53H,3,7-8,12-16,18-20,22H2,1-2H3,(H,51,52)/t24-,29-,35+,37+/m1/s1
• InChIKey: ICIVAVPHKNLARU-ZKUWRBKMSA-N
• XLogP: 7.94
• TPSA: 129.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.84
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid?

The IUPAC name of trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid (CID 87273605) is trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2O[C@@H]2CC[C@](C)(C(=O)O)C2)CC1.

What is the InChIKey of trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid?

The InChIKey is ICIVAVPHKNLARU-ZKUWRBKMSA-N. The full InChI is InChI=1S/C39H43F6N3O7S/c1-3-8-29-37(55-25-21-30(56-23-25)39(43,44)45,13-7-18-48(29)32(49)31-27(38(40,41)42)10-6-17-46-31)33(50)47-19-15-36(53,16-20-47)26-9-4-5-11-28(26)54-24-12-14-35(2,22-24)34(51)52/h4-6,9-11,17,21,23-24,29,53H,3,7-8,12-16,18-20,22H2,1-2H3,(H,51,52)/t24-,29-,35+,37+/m1/s1.

What are the key properties of trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid?

trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 811.84 g/mol, XLogP of 7.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 87273605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).